Stacking fault energy and electronic structure of molybdenum under solid solution softening/hardening

Ab initio calculations are used to understand the fundamental mechanism of the solid solution softening/hardening of the Mo-binary system.The results reveal that the Mo-Ti,Mo-Ta,Mo-Nb,and Mo-W interactions are primarily attractive with negative heats of formation,while the interactions of Mo-Re,and Mo-Zr would be mainly repulsive with positive heats of formation.It is also shown that the addition of Re and Zr would cause the solid solution softening of Mo by the decrease of the unstable stacking fault energy and the increase of ductility.On the contrary,the elements of W,Ta,Ti,and Nb could bring about the solid-solution hardening of Mo through the impediment of the slip of the dislocation and the decrease of ductility.Electronic structures indicate that the weaker/stronger chemical bonding due to the alloying elements should fundamentally induce the solid solution softening/hardening of Mo.The results are discussed and compared with available evidence in literatures,which could deepen the fundamental understanding of the solid solution softening/hardening of the binary metallic system.

Effect of rare earth elements on the structures and mechanical properties of magnesium alloys

By means of first-principles calculations,we have investigated the effects of rare earth elements (REEs) on the structures and mechanical properties of magnesium.The lattice parameters,elastic constants,bulk moduli,shear moduli,Young's moduli and anisotropic parameter of these solid solutions have been calculated and analyzed.The nearest-neighbor distance between Mg and the REEs is also analyzed to explore the correlation with the bulk moduli.The results show that the 4f-electrons and atomic radii play an important role in the strengthening process.The anomalies of the lattice parameters and mechanical properties at Eu and Yb are due to the half-filled and full-filled 4f-electron orbital states.Finally,the increase of directional bonding character near the alloying elements may account for the anisotropy and brittleness of these magnesium alloys.

Achieving excellent strength-ductility synergy in twinned NiCoCr medium-entropy alloy via Al/Ta co-doping

Alloying is an effective strategy to tailor microstructure and mechanical properties of metallic materials to overcome the strength-ductility trade-off dilemma.In this work,we combined a novel alloy design principle,i.e.harvesting pronounced solid solution hardening(SSH)based on the misfit volumes engineering,and simultaneously,architecting the ductile matrix based on the valence electron concentrations(VEC)criterion,to fulfill an excellent strength-ductility synergy for the newly emerging high/medium-entropy alloys(HEAs/MEAs).Based on this strategy,Al/Ta co-doping within NiCoCr MEA leads to an efficient synthetic approach,that is minor Al/Ta co-doping not only renders significantly enhanced strength with notable SSH effect and ultrahigh strain-hardening capability,but also sharply refines grains and induces abnormal twinning behaviors of(NiCoCr)_(92)Al_(6)Ta_(2) MEA.Compared with the partially twinned NiCoCr MEA,the yield strength(σy)and ultimate tensile strength(σUTS)of fully twinned Al/Ta-containing MEA were increased by~102%to~600 MPa and~35%to~1000 MPa,respectively,along with good ductility beyond 50%.Different from the NiCoCr MEA with deformation twins(DTs)/stacking faults(SFs)dominated plasticity,the extraordinary strain-hardening capability of the solute-hardened(NiCoCr)_(92)Al_(6)Ta_(2) MEA,deactivated deformation twinning,originates from the high density of dislocation walls,microbands and abundance of SFs.The abnormal twinning behaviors,i.e.,prevalence of annealing twins(ATs)but absence of DTs in(NiCoCr)_(92)Al_(6)Ta_(2) MEA,are explained in terms of the relaxation of grain boundaries(for ATs)and the twinning mechanism transition(for DTs),respectively.

Mo and Ta addition in NbTiZr medium entropy alloy to overcome tensile yield strength-ductility trade-off

In this study,single-phase NbTiZr and NbTiZr(MoTa)_(0.1) medium-entropy alloys(MEAs)were investigated for their use in biomedical implants.The alloys were prepared by arc melting,and were then cold-rolled,annealed,and characterized in terms of phase analysis,mechanical properties,fractography,and wear resistance.Both alloys showed a single body-centered cubic phase with superior mechanical,and tribological properties compared to commercially available biomedical alloys.Mo and Ta-containing MEAs showed higher tensile yield strength(1060±18 MPa)and higher tensile ductility(~20%),thus overcoming the strength-ductility trade-off with no signs of transformation-induced plasticity,twinning,or precipitation.The generalized stacking fault energy(GSFE)calculations on the{112}<111>slip system by the first-principles calculations based on density functional theory showed that the addition of less than0.2 molar fraction of Mo and Ta lowers the GSFE curves.This behavior posits the increase in ductility of the alloy by facilitating slips although strength is also increased by solid solution strengthening.The wear resistance of both alloys against hardened steel surfaces was superior to that of commercial biomedical alloys.Thus,we concluded that NbTiZr(MoTa)_(0.1)MEA with good tensile ductility is a potential candidate for biomedical implants.

Charting the ‘composition–strength’ space for novel austenitic,martensitic and ferritic creep resistant steels

We report results of a large computational ＇alloy by design＇ study, in which the ＇chemical composition-mechanical strength＇ space is explored for austenitic, ferritic and martensitic creep resistant steels. The approach used allows simultaneously optimization of alloy composition and processing parameters based on the integration of thermodynamic, thermo-kinetics and a genetic algorithm optimization route. The nature of the optimisation depends on both the intended matrix（ferritic, martensitic or austenitic） and the desired precipitation family. The models are validated by analysing reported strengths of existing steels. All newly designed alloys are predicted to outperform existing high end reference grades.